Výsledky vyhledávání - "Rafael Maglia de Souza"

Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations

Autor: Rafael Maglia de Souza, Fábio Cavalcante Romeu, Mauro Carlos Costa Ribeiro, Mikko Karttunen, Luís Gustavo Dias

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Surface pressure is a fundamental thermodynamic property related to the activity of molecules at interfaces. In molecular simulations, it is typically calculated from its definition: the difference between the surface tension of the air-water and air

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0abacf4a3a57a8c273e41addd4ed35e8

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Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage

Autor: Rafael Guimarães Pereira, Victor Oliveira Valente, Rafael Maglia de Souza, Leonardo José Amaral Siqueira

Publikováno v: Journal of Molecular Liquids. 366:120227

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cc6b2a283a4d32183e6167f2b382cbc1
https://doi.org/10.1016/j.molliq.2022.120227

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Molecular Dynamics Simulations of Polymer–Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries

Autor: Leonardo J. A. Siqueira, Mikko Karttunen, Rafael Maglia de Souza, Luís G. Dias

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

We have performed molecular dynamics (MD) simulations of 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM]+[B(CN)4]-) ionic liquid to investigate the impact of addition of Na+/K+[B(CN)4]- salts and poly(ethylene oxide) (PEO6) on transport properti

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https://doi.org/10.1021/acs.jcim.9b00750

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Simulação computacional de monocamadas fosfolipídicas de 1,2- dioleoil-sn-glicerol-3-fosfatidilcolina (DOPC) e 1,1\',2,2\'-tetraoleoilcardiolipina (CLP): efeito de hidroperoxidação e adsorção do fotossensibilizador Azul de Metileno

Autor: Rafael Maglia de Souza

Publikováno v: Biblioteca Digital de Teses e Dissertações da USP
Universidade de São Paulo (USP)
instacron:USP

Este trabalho se propôs a estudar via simulação computacional por dinâmica molecular o comportamento estrutural e energético de monocamadas fosfolipídicas - um modelo mimético de membrana biológica - de 1,2-dioleoil-sn-glicerol-3-fosfatidilco

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d04427c4a2366057fa4485b3ab9bffac
https://doi.org/10.11606/d.59.2016.tde-02122020-153433

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Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid

Autor: Rafael Maglia de Souza, Tuanan C. Lourenço, Luís G. Dias, Juarez L. F. Da Silva, Mikko Karttunen, Leonardo J. A. Siqueira

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Sodium-ion batteries have a great potential for energy storage applications, however, its realization depends strongly on a deep atomistic understanding of the sodium-ion transport mechanisms, which is a key step to optimize its performance. A comple

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Fine tuning the polarizable CL&Pol force field for the deep eutectic solvent ethaline

Autor: Rafael Maglia de Souza, Mikko Karttunen, Mauro Carlos Costa Ribeiro

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019 is the fi

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Fine-grained and coarse-grained molecular dynamics simulations of ionic liquids and soft matter systems

Autor: Rafael Maglia de Souza

Publikováno v: Biblioteca Digital de Teses e Dissertações da USP
Universidade de São Paulo (USP)
instacron:USP

Em mecânica molecular, modelos coarse-grained mapeiam um conjunto de átomos em um único sítio de interação. Essa redução do número de graus de liberdade do sistema diminui o custo computacional das simulações e permite o estudo de sistemas

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Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Autor: Dmitry Tolmachev, Natalia Lukasheva, Ruslan Ramazanov, Victor Nazarychev, Natalia Borzdun, Igor Volgin, Maria Andreeva, Artyom Glova, Sofia Melnikova, Alexey Dobrovskiy, Steven A. Silber, Sergey Larin, Rafael Maglia de Souza, Mauro Carlos Costa Ribeiro, Sergey Lyulin, Mikko Karttunen

Publikováno v: International Journal of Molecular Sciences, Vol 23, Iss 645, p 645 (2022)
International Journal of Molecular Sciences
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite deve

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https://doi.org/10.3390/ijms23020645

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Counterion-mediated Ca2+ accumulation on cationic Langmuir-Blodgett films as template for CaCO3 growth

Autor: Ana Paula Ramos, Luís G. Dias, Marcos A.E. Cruz, Rafael Maglia de Souza

Publikováno v: Thin Solid Films. 638:433-440

Negatively charged macromolecules play a starring role in Ca 2 + saturation at interfaces: they act as organized points for biomineral growth in nature. However, the role positively charged interfaces play in biomineralization remains unknown. Theref

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https://doi.org/10.1016/j.tsf.2017.08.005

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